REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cc4_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 1.996 122.395 120.400 -0.000 0.000 2.361 2 K HA 0.210 4.530 4.320 0.000 0.000 0.196 2 K C 0.177 176.776 176.600 -0.001 0.000 1.039 2 K CA -0.016 56.271 56.287 -0.000 0.000 1.001 2 K CB -0.098 32.402 32.500 0.000 0.000 0.795 2 K HN 0.600 nan 8.250 nan 0.000 0.495 3 Q N 1.963 121.762 119.800 -0.001 0.000 2.286 3 Q HA 0.069 4.409 4.340 0.000 0.000 0.267 3 Q C -1.996 174.003 176.000 -0.002 0.000 1.028 3 Q CA -1.689 54.114 55.803 -0.001 0.000 0.901 3 Q CB 1.094 29.831 28.738 -0.001 0.000 1.183 3 Q HN 0.024 nan 8.270 nan 0.000 0.392 4 P HA -0.221 nan 4.420 nan 0.000 0.216 4 P C 0.286 177.584 177.300 -0.002 0.000 1.153 4 P CA 1.259 64.358 63.100 -0.002 0.000 0.858 4 P CB 0.341 32.041 31.700 -0.001 0.000 0.789 5 D N -0.849 119.550 120.400 -0.002 0.000 2.097 5 D HA -0.130 4.510 4.640 0.000 0.000 0.195 5 D C 1.837 178.135 176.300 -0.003 0.000 0.989 5 D CA 1.159 55.158 54.000 -0.003 0.000 0.827 5 D CB -0.401 40.398 40.800 -0.002 0.000 0.966 5 D HN 0.172 nan 8.370 nan 0.000 0.456 6 K N 0.094 120.492 120.400 -0.003 0.000 2.148 6 K HA -0.069 4.251 4.320 0.000 0.000 0.204 6 K C 2.097 178.694 176.600 -0.005 0.000 1.050 6 K CA 0.609 56.894 56.287 -0.004 0.000 0.942 6 K CB 0.091 32.590 32.500 -0.003 0.000 0.724 6 K HN 0.150 nan 8.250 nan 0.000 0.446 7 Q N 0.651 120.448 119.800 -0.005 0.000 2.046 7 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 7 Q C 2.080 178.075 176.000 -0.008 0.000 0.975 7 Q CA 1.414 57.214 55.803 -0.006 0.000 0.836 7 Q CB -0.100 28.635 28.738 -0.005 0.000 0.896 7 Q HN 0.287 nan 8.270 nan 0.000 0.428 8 R N 0.533 121.029 120.500 -0.007 0.000 2.115 8 R HA -0.102 4.238 4.340 0.000 0.000 0.230 8 R C 2.304 178.599 176.300 -0.010 0.000 1.111 8 R CA 1.197 57.292 56.100 -0.008 0.000 0.976 8 R CB -0.113 30.183 30.300 -0.006 0.000 0.870 8 R HN 0.127 nan 8.270 nan 0.000 0.445 9 K N 0.952 121.347 120.400 -0.009 0.000 2.025 9 K HA -0.120 4.200 4.320 0.000 0.000 0.207 9 K C 2.094 178.687 176.600 -0.012 0.000 1.049 9 K CA 1.882 58.163 56.287 -0.009 0.000 0.933 9 K CB -0.022 32.474 32.500 -0.007 0.000 0.714 9 K HN 0.143 nan 8.250 nan 0.000 0.438 10 S N 0.094 115.786 115.700 -0.013 0.000 2.447 10 S HA -0.158 4.312 4.470 0.000 0.000 0.233 10 S C 1.858 176.444 174.600 -0.024 0.000 1.006 10 S CA 0.924 59.114 58.200 -0.017 0.000 0.957 10 S CB -0.199 62.992 63.200 -0.015 0.000 0.773 10 S HN 0.424 nan 8.310 nan 0.000 0.507 11 Q N 0.585 120.371 119.800 -0.022 0.000 2.123 11 Q HA 0.179 4.519 4.340 0.000 0.000 0.196 11 Q C 2.525 178.507 176.000 -0.030 0.000 0.958 11 Q CA 0.684 56.471 55.803 -0.027 0.000 0.841 11 Q CB -0.064 28.661 28.738 -0.021 0.000 0.915 11 Q HN 0.523 nan 8.270 nan 0.000 0.455 12 R N 0.386 120.873 120.500 -0.023 0.000 2.119 12 R HA 0.038 4.378 4.340 0.000 0.000 0.222 12 R C 1.460 177.745 176.300 -0.024 0.000 1.088 12 R CA 0.788 56.875 56.100 -0.022 0.000 0.984 12 R CB 0.173 30.463 30.300 -0.016 0.000 0.884 12 R HN 0.055 nan 8.270 nan 0.000 0.447 13 R N 0.331 120.817 120.500 -0.022 0.000 2.426 13 R HA 0.252 4.592 4.340 0.000 0.000 0.263 13 R C -0.164 176.120 176.300 -0.026 0.000 0.961 13 R CA -0.270 55.818 56.100 -0.020 0.000 1.086 13 R CB 0.931 31.223 30.300 -0.013 0.000 1.186 13 R HN 0.025 nan 8.270 nan 0.000 0.537 14 A N 2.598 125.395 122.820 -0.039 0.000 2.440 14 A HA 0.299 4.619 4.320 0.000 0.000 0.251 14 A C -2.097 175.449 177.584 -0.063 0.000 1.089 14 A CA -1.145 50.857 52.037 -0.058 0.000 0.779 14 A CB 0.111 19.064 19.000 -0.078 0.000 1.022 14 A HN -0.026 nan 8.150 nan 0.000 0.492 15 P HA 0.100 nan 4.420 nan 0.000 0.271 15 P C 1.064 178.326 177.300 -0.063 0.000 1.233 15 P CA -0.422 62.669 63.100 -0.016 0.000 0.789 15 P CB 0.444 32.191 31.700 0.078 0.000 0.951 16 L N 1.049 122.266 121.223 -0.009 0.000 2.043 16 L HA -0.256 4.084 4.340 0.000 0.000 0.212 16 L C 2.491 179.284 176.870 -0.127 0.000 1.075 16 L CA 1.643 56.442 54.840 -0.069 0.000 0.752 16 L CB -0.854 41.185 42.059 -0.032 0.000 0.891 16 L HN 0.651 nan 8.230 nan 0.000 0.432 17 H N -0.760 118.271 119.070 -0.065 0.000 2.462 17 H HA -0.090 4.466 4.556 0.000 0.000 0.292 17 H C 1.439 176.808 175.328 0.068 0.000 1.049 17 H CA 1.117 57.192 56.048 0.044 0.000 1.334 17 H CB -0.216 29.602 29.762 0.093 0.000 1.404 17 H HN 0.474 nan 8.280 nan 0.000 0.544 18 E N 0.658 120.499 120.200 -0.597 0.000 2.478 18 E HA 0.063 4.413 4.350 0.000 0.000 0.194 18 E C 1.743 178.223 176.600 -0.200 0.000 1.045 18 E CA -0.212 55.942 56.400 -0.411 0.000 0.868 18 E CB 0.289 29.731 29.700 -0.430 0.000 0.885 18 E HN 0.450 nan 8.360 nan 0.000 0.505 19 R N -0.183 120.187 120.500 -0.216 0.000 2.310 19 R HA 0.037 4.377 4.340 0.000 0.000 0.202 19 R C 1.513 177.722 176.300 -0.152 0.000 0.933 19 R CA 0.168 56.163 56.100 -0.176 0.000 1.054 19 R CB 0.130 30.319 30.300 -0.185 0.000 0.985 19 R HN 0.229 nan 8.270 nan 0.000 0.489 20 H N 1.655 120.692 119.070 -0.056 0.000 2.423 20 H HA -0.087 4.469 4.556 0.000 0.000 0.297 20 H C 1.751 177.056 175.328 -0.037 0.000 1.075 20 H CA 1.269 57.294 56.048 -0.037 0.000 1.342 20 H CB 0.250 29.997 29.762 -0.023 0.000 1.395 20 H HN 0.252 nan 8.280 nan 0.000 0.530 21 K N 0.961 121.402 120.400 0.069 0.000 2.504 21 K HA -0.067 4.253 4.320 0.000 0.000 0.195 21 K C 1.309 177.912 176.600 0.005 0.000 1.036 21 K CA 0.850 57.153 56.287 0.026 0.000 0.984 21 K CB 0.070 32.574 32.500 0.006 0.000 0.788 21 K HN 0.310 nan 8.250 nan 0.000 0.488 22 Q N 1.109 120.904 119.800 -0.008 0.000 2.392 22 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 22 Q C 0.898 176.892 176.000 -0.010 0.000 0.917 22 Q CA 0.508 56.300 55.803 -0.017 0.000 0.939 22 Q CB 0.836 29.553 28.738 -0.035 0.000 1.063 22 Q HN 0.323 nan 8.270 nan 0.000 0.516 23 V N -1.990 117.925 119.914 0.003 0.000 2.887 23 V HA 0.375 4.495 4.120 0.000 0.000 0.370 23 V C -0.109 175.993 176.094 0.013 0.000 1.322 23 V CA -0.576 61.728 62.300 0.006 0.000 1.267 23 V CB -0.220 31.607 31.823 0.007 0.000 1.344 23 V HN 0.053 nan 8.190 nan 0.000 0.573 24 R N 1.455 121.961 120.500 0.010 0.000 2.368 24 R HA 0.862 5.202 4.340 0.000 0.000 0.302 24 R C -0.135 176.167 176.300 0.004 0.000 1.002 24 R CA 0.285 56.388 56.100 0.006 0.000 0.929 24 R CB 1.999 32.302 30.300 0.006 0.000 1.073 24 R HN 0.589 nan 8.270 nan 0.000 0.464 25 A N 1.481 124.302 122.820 0.002 0.000 2.454 25 A HA 0.405 4.725 4.320 0.000 0.000 0.302 25 A C -0.416 177.172 177.584 0.006 0.000 1.079 25 A CA -0.613 51.427 52.037 0.005 0.000 0.731 25 A CB 1.899 20.902 19.000 0.005 0.000 1.299 25 A HN 0.558 nan 8.150 nan 0.000 0.413 26 T N 1.492 116.052 114.554 0.010 0.000 2.916 26 T HA 0.412 4.762 4.350 0.000 0.000 0.303 26 T C 0.127 174.836 174.700 0.016 0.000 1.025 26 T CA 0.241 62.349 62.100 0.013 0.000 1.142 26 T CB -0.618 68.259 68.868 0.015 0.000 0.947 26 T HN 0.398 nan 8.240 nan 0.000 0.544 27 L N 3.984 125.220 121.223 0.022 0.000 2.439 27 L HA 0.367 4.707 4.340 0.000 0.000 0.261 27 L C 1.259 178.150 176.870 0.035 0.000 1.153 27 L CA -0.769 54.090 54.840 0.032 0.000 0.808 27 L CB 1.130 43.218 42.059 0.048 0.000 1.126 27 L HN 0.787 nan 8.230 nan 0.000 0.460 28 S N 0.986 116.710 115.700 0.040 0.000 2.606 28 S HA 0.199 4.669 4.470 0.000 0.000 0.257 28 S C 1.133 175.755 174.600 0.036 0.000 1.327 28 S CA -0.122 58.099 58.200 0.035 0.000 0.984 28 S CB 1.095 64.316 63.200 0.035 0.000 0.941 28 S HN 0.701 nan 8.310 nan 0.000 0.576 29 A N 0.786 123.622 122.820 0.027 0.000 1.908 29 A HA -0.127 4.193 4.320 0.000 0.000 0.218 29 A C 1.840 179.437 177.584 0.022 0.000 1.181 29 A CA 1.832 53.882 52.037 0.022 0.000 0.627 29 A CB -1.143 17.866 19.000 0.015 0.000 0.818 29 A HN 0.880 nan 8.150 nan 0.000 0.445 30 D N -0.033 120.381 120.400 0.023 0.000 2.117 30 D HA -0.081 4.559 4.640 0.000 0.000 0.198 30 D C 1.937 178.253 176.300 0.027 0.000 0.982 30 D CA 1.050 55.059 54.000 0.016 0.000 0.828 30 D CB -0.316 40.493 40.800 0.016 0.000 0.967 30 D HN 0.457 nan 8.370 nan 0.000 0.464 31 L N 0.350 121.615 121.223 0.070 0.000 2.217 31 L HA -0.034 4.306 4.340 0.000 0.000 0.211 31 L C 2.546 179.516 176.870 0.166 0.000 1.107 31 L CA 0.647 55.580 54.840 0.155 0.000 0.783 31 L CB -0.113 42.052 42.059 0.176 0.000 0.919 31 L HN -0.082 nan 8.230 nan 0.000 0.442 32 R N -0.119 120.436 120.500 0.091 0.000 2.090 32 R HA -0.176 4.164 4.340 0.000 0.000 0.228 32 R C 2.198 178.527 176.300 0.049 0.000 1.110 32 R CA 1.247 57.392 56.100 0.074 0.000 0.973 32 R CB -0.072 30.255 30.300 0.046 0.000 0.869 32 R HN 0.190 nan 8.270 nan 0.000 0.440 33 E N 1.096 121.307 120.200 0.018 0.000 2.107 33 E HA -0.175 4.175 4.350 0.000 0.000 0.191 33 E C 1.686 178.249 176.600 -0.062 0.000 0.982 33 E CA 1.334 57.725 56.400 -0.015 0.000 0.809 33 E CB 0.076 29.764 29.700 -0.020 0.000 0.756 33 E HN 0.266 nan 8.360 nan 0.000 0.459 34 E N -1.402 118.728 120.200 -0.116 0.000 2.072 34 E HA -0.145 4.205 4.350 0.000 0.000 0.190 34 E C 1.003 177.333 176.600 -0.449 0.000 0.982 34 E CA 0.968 57.168 56.400 -0.333 0.000 0.803 34 E CB -0.016 29.379 29.700 -0.509 0.000 0.755 34 E HN 0.442 nan 8.360 nan 0.000 0.453 35 Y N -1.392 118.907 120.300 -0.001 0.000 2.444 35 Y HA 0.299 4.849 4.550 0.000 0.000 0.249 35 Y C 1.224 177.123 175.900 -0.002 0.000 1.134 35 Y CA 0.158 58.257 58.100 -0.002 0.000 1.261 35 Y CB 1.445 39.904 38.460 -0.003 0.000 1.143 35 Y HN 0.154 nan 8.280 nan 0.000 0.523 36 G N 1.099 109.964 108.800 0.108 0.000 2.176 36 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 36 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 36 G C -0.211 174.729 174.900 0.068 0.000 1.024 36 G CA 0.059 45.200 45.100 0.067 0.000 0.755 36 G HN 0.411 nan 8.290 nan 0.000 0.507 37 Q N -2.021 117.828 119.800 0.082 0.000 2.413 37 Q HA 0.630 4.970 4.340 0.000 0.000 0.276 37 Q C 1.008 177.037 176.000 0.048 0.000 1.099 37 Q CA -0.974 54.862 55.803 0.056 0.000 0.814 37 Q CB 1.635 30.402 28.738 0.049 0.000 1.379 37 Q HN 0.191 nan 8.270 nan 0.000 0.436 38 R N 0.738 121.257 120.500 0.031 0.000 2.128 38 R HA 0.080 4.420 4.340 0.000 0.000 0.211 38 R C 0.072 176.385 176.300 0.022 0.000 1.067 38 R CA 0.913 57.028 56.100 0.026 0.000 1.010 38 R CB 0.484 30.796 30.300 0.019 0.000 0.922 38 R HN 0.685 nan 8.270 nan 0.000 0.457 39 N N -0.859 117.850 118.700 0.015 0.000 2.697 39 N HA 0.350 5.090 4.740 0.000 0.000 0.272 39 N C -1.658 173.848 175.510 -0.007 0.000 1.381 39 N CA -0.772 52.282 53.050 0.006 0.000 0.797 39 N CB 2.345 40.835 38.487 0.005 0.000 1.523 39 N HN -0.099 nan 8.380 nan 0.000 0.518 40 V N -0.433 119.471 119.914 -0.016 0.000 3.147 40 V HA 0.395 4.515 4.120 0.000 0.000 0.306 40 V C -1.039 175.039 176.094 -0.027 0.000 1.209 40 V CA -0.897 61.382 62.300 -0.036 0.000 1.023 40 V CB 2.428 34.213 31.823 -0.064 0.000 1.059 40 V HN 0.713 nan 8.190 nan 0.000 0.435 41 R N 3.020 123.499 120.500 -0.035 0.000 2.248 41 R HA 0.342 4.682 4.340 0.000 0.000 0.328 41 R C -0.937 175.351 176.300 -0.021 0.000 1.067 41 R CA -0.040 56.050 56.100 -0.016 0.000 0.924 41 R CB 0.582 30.866 30.300 -0.027 0.000 1.013 41 R HN 0.581 nan 8.270 nan 0.000 0.454 42 V N 6.258 126.168 119.914 -0.007 0.000 2.540 42 V HA -0.006 4.114 4.120 0.000 0.000 0.297 42 V C 0.982 177.072 176.094 -0.008 0.000 1.024 42 V CA 0.400 62.694 62.300 -0.010 0.000 1.105 42 V CB 0.273 32.094 31.823 -0.004 0.000 0.938 42 V HN 0.708 nan 8.190 nan 0.000 0.482 43 N N 2.823 121.513 118.700 -0.017 0.000 2.432 43 N HA 0.477 5.217 4.740 0.000 0.000 0.292 43 N C 0.566 176.069 175.510 -0.012 0.000 1.193 43 N CA -0.324 52.717 53.050 -0.015 0.000 0.878 43 N CB 2.036 40.507 38.487 -0.027 0.000 1.252 43 N HN 0.674 nan 8.380 nan 0.000 0.520 44 A N 0.245 123.059 122.820 -0.010 0.000 2.236 44 A HA 0.169 4.489 4.320 0.000 0.000 0.214 44 A C 1.227 178.807 177.584 -0.006 0.000 1.287 44 A CA 0.784 52.816 52.037 -0.008 0.000 0.909 44 A CB -0.758 18.237 19.000 -0.009 0.000 0.839 44 A HN 0.755 nan 8.150 nan 0.000 0.486 45 G N -1.404 107.391 108.800 -0.008 0.000 2.797 45 G HA2 0.191 4.151 3.960 0.000 0.000 0.209 45 G HA3 0.191 4.151 3.960 0.000 0.000 0.209 45 G C -0.224 174.672 174.900 -0.005 0.000 1.080 45 G CA -0.131 44.966 45.100 -0.006 0.000 0.897 45 G HN 0.353 nan 8.290 nan 0.000 0.641 46 D N 1.446 121.841 120.400 -0.008 0.000 2.368 46 D HA 0.368 5.008 4.640 0.000 0.000 0.240 46 D C 0.036 176.335 176.300 -0.000 0.000 1.169 46 D CA 0.726 54.722 54.000 -0.007 0.000 0.906 46 D CB 1.142 41.934 40.800 -0.013 0.000 1.187 46 D HN -0.100 nan 8.370 nan 0.000 0.435 47 T N 0.629 115.186 114.554 0.004 0.000 2.824 47 T HA 0.506 4.856 4.350 0.000 0.000 0.280 47 T C -0.192 174.514 174.700 0.009 0.000 0.995 47 T CA -0.570 61.535 62.100 0.008 0.000 1.009 47 T CB 1.483 70.358 68.868 0.012 0.000 0.955 47 T HN 0.004 nan 8.240 nan 0.000 0.452 48 V N 2.941 122.861 119.914 0.010 0.000 2.962 48 V HA 0.551 4.671 4.120 0.000 0.000 0.313 48 V C -0.917 175.187 176.094 0.017 0.000 1.099 48 V CA -1.006 61.301 62.300 0.012 0.000 0.971 48 V CB 2.335 34.163 31.823 0.007 0.000 1.028 48 V HN 1.008 nan 8.190 nan 0.000 0.430 49 E N 3.212 123.425 120.200 0.021 0.000 2.187 49 E HA 0.660 5.010 4.350 0.000 0.000 0.268 49 E C -1.464 175.156 176.600 0.033 0.000 0.896 49 E CA -0.756 55.661 56.400 0.028 0.000 0.766 49 E CB 2.071 31.788 29.700 0.028 0.000 1.142 49 E HN 0.302 nan 8.360 nan 0.000 0.408 50 V N 5.039 124.981 119.914 0.046 0.000 2.455 50 V HA 0.045 4.165 4.120 0.000 0.000 0.273 50 V C 0.892 177.020 176.094 0.057 0.000 1.045 50 V CA -0.165 62.171 62.300 0.060 0.000 0.976 50 V CB 0.479 32.361 31.823 0.099 0.000 0.993 50 V HN 0.810 nan 8.190 nan 0.000 0.475 51 L N 3.644 124.895 121.223 0.047 0.000 2.556 51 L HA 0.264 4.604 4.340 0.000 0.000 0.226 51 L C 2.019 178.912 176.870 0.038 0.000 1.089 51 L CA 0.223 55.085 54.840 0.038 0.000 0.864 51 L CB -0.026 42.051 42.059 0.029 0.000 1.067 51 L HN 0.561 nan 8.230 nan 0.000 0.477 52 R N -0.384 120.144 120.500 0.048 0.000 2.444 52 R HA 0.278 4.618 4.340 0.000 0.000 0.201 52 R C 1.179 177.509 176.300 0.051 0.000 0.861 52 R CA 0.715 56.841 56.100 0.043 0.000 1.034 52 R CB -0.272 30.049 30.300 0.035 0.000 1.347 52 R HN 0.191 nan 8.270 nan 0.000 0.659 53 G N 1.006 109.855 108.800 0.083 0.000 2.529 53 G HA2 -0.083 3.877 3.960 0.000 0.000 0.234 53 G HA3 -0.083 3.877 3.960 0.000 0.000 0.234 53 G C 0.334 175.263 174.900 0.048 0.000 1.527 53 G CA 0.033 45.190 45.100 0.095 0.000 1.062 53 G HN 0.037 nan 8.290 nan 0.000 0.558 54 D N -0.672 119.735 120.400 0.011 0.000 2.347 54 D HA 0.034 4.674 4.640 0.000 0.000 0.213 54 D C 1.371 177.438 176.300 -0.388 0.000 0.985 54 D CA 0.559 54.429 54.000 -0.217 0.000 0.879 54 D CB 0.101 40.685 40.800 -0.359 0.000 0.919 54 D HN 0.222 nan 8.370 nan 0.000 0.526 55 F N 0.805 120.755 119.950 0.000 0.000 2.639 55 F HA 0.327 4.854 4.527 0.000 0.000 0.300 55 F C 1.036 176.837 175.800 0.003 0.000 1.109 55 F CA -0.636 57.365 58.000 0.001 0.000 1.335 55 F CB -0.059 38.941 39.000 0.000 0.000 1.014 55 F HN -0.248 nan 8.300 nan 0.000 0.537 56 A N 0.513 123.395 122.820 0.104 0.000 2.545 56 A HA 0.408 4.728 4.320 0.000 0.000 0.253 56 A C 1.477 179.093 177.584 0.053 0.000 1.074 56 A CA 1.025 53.104 52.037 0.070 0.000 0.760 56 A CB -0.728 18.294 19.000 0.037 0.000 1.005 56 A HN 0.948 nan 8.150 nan 0.000 0.506 57 G N 1.845 110.679 108.800 0.056 0.000 2.238 57 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 57 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 57 G C 0.055 174.986 174.900 0.052 0.000 0.996 57 G CA 0.209 45.335 45.100 0.043 0.000 0.632 57 G HN 0.789 nan 8.290 nan 0.000 0.503 58 E N 1.127 121.375 120.200 0.079 0.000 2.331 58 E HA 0.459 4.809 4.350 0.000 0.000 0.272 58 E C -0.155 176.481 176.600 0.059 0.000 1.036 58 E CA -0.228 56.221 56.400 0.081 0.000 0.864 58 E CB 0.938 30.718 29.700 0.133 0.000 1.035 58 E HN 0.419 nan 8.360 nan 0.000 0.408 59 E N 0.600 120.826 120.200 0.043 0.000 2.222 59 E HA 0.650 5.000 4.350 0.000 0.000 0.267 59 E C -0.253 176.361 176.600 0.022 0.000 0.963 59 E CA -0.715 55.703 56.400 0.030 0.000 0.837 59 E CB 2.085 31.800 29.700 0.025 0.000 1.183 59 E HN 0.648 nan 8.360 nan 0.000 0.403 60 G N 1.047 109.855 108.800 0.014 0.000 2.355 60 G HA2 0.080 4.040 3.960 0.000 0.000 0.296 60 G HA3 0.080 4.040 3.960 0.000 0.000 0.296 60 G C -1.342 173.560 174.900 0.003 0.000 1.507 60 G CA -0.801 44.302 45.100 0.006 0.000 0.823 60 G HN 0.371 nan 8.290 nan 0.000 0.569 61 E N -0.446 119.755 120.200 0.002 0.000 2.354 61 E HA 0.390 4.740 4.350 0.000 0.000 0.269 61 E C -0.029 176.573 176.600 0.003 0.000 1.036 61 E CA -0.389 56.013 56.400 0.003 0.000 0.876 61 E CB 1.650 31.352 29.700 0.004 0.000 1.009 61 E HN 0.222 nan 8.360 nan 0.000 0.416 62 V N 6.232 126.148 119.914 0.004 0.000 2.405 62 V HA -0.023 4.097 4.120 0.000 0.000 0.264 62 V C 1.202 177.304 176.094 0.012 0.000 1.048 62 V CA -0.088 62.216 62.300 0.008 0.000 0.966 62 V CB 0.522 32.346 31.823 0.001 0.000 1.015 62 V HN 0.666 nan 8.190 nan 0.000 0.477 63 I N 3.163 123.751 120.570 0.030 0.000 2.852 63 I HA 0.138 4.308 4.170 0.000 0.000 0.264 63 I C 0.855 176.989 176.117 0.027 0.000 1.179 63 I CA 0.872 62.194 61.300 0.036 0.000 1.480 63 I CB -0.738 37.294 38.000 0.053 0.000 1.111 63 I HN 0.721 nan 8.210 nan 0.000 0.441 64 N N -0.502 118.204 118.700 0.010 0.000 2.405 64 N HA 0.428 5.168 4.740 0.000 0.000 0.274 64 N C -1.580 173.852 175.510 -0.131 0.000 1.170 64 N CA -0.279 52.721 53.050 -0.084 0.000 0.848 64 N CB 2.423 40.801 38.487 -0.181 0.000 1.629 64 N HN -0.263 nan 8.380 nan 0.000 0.481 65 V N 2.052 121.895 119.914 -0.119 0.000 2.419 65 V HA 0.334 4.454 4.120 0.000 0.000 0.287 65 V C -1.041 174.985 176.094 -0.112 0.000 1.017 65 V CA -0.705 61.536 62.300 -0.098 0.000 0.844 65 V CB 1.200 33.000 31.823 -0.038 0.000 1.011 65 V HN 0.690 nan 8.190 nan 0.000 0.429 66 D N 3.887 124.201 120.400 -0.144 0.000 2.359 66 D HA 0.377 5.017 4.640 0.000 0.000 0.230 66 D C 0.852 177.096 176.300 -0.092 0.000 1.118 66 D CA -0.151 53.775 54.000 -0.123 0.000 0.844 66 D CB 1.655 42.365 40.800 -0.149 0.000 1.059 66 D HN 0.381 nan 8.370 nan 0.000 0.493 67 L N 2.755 123.924 121.223 -0.090 0.000 2.109 67 L HA -0.057 4.283 4.340 0.000 0.000 0.207 67 L C 1.772 178.585 176.870 -0.095 0.000 1.086 67 L CA 0.797 55.571 54.840 -0.109 0.000 0.760 67 L CB -0.109 41.852 42.059 -0.164 0.000 0.910 67 L HN 0.445 nan 8.230 nan 0.000 0.437 68 D N 0.476 120.829 120.400 -0.078 0.000 2.117 68 D HA -0.210 4.430 4.640 0.000 0.000 0.197 68 D C 1.941 178.211 176.300 -0.050 0.000 0.987 68 D CA 1.504 55.468 54.000 -0.061 0.000 0.829 68 D CB 0.149 40.920 40.800 -0.049 0.000 0.961 68 D HN 0.073 nan 8.370 nan 0.000 0.460 69 K N -0.687 119.684 120.400 -0.049 0.000 2.404 69 K HA 0.377 4.697 4.320 0.000 0.000 0.194 69 K C 0.432 177.011 176.600 -0.035 0.000 1.023 69 K CA 0.493 56.759 56.287 -0.036 0.000 1.094 69 K CB 0.488 32.971 32.500 -0.028 0.000 0.841 69 K HN 0.181 nan 8.250 nan 0.000 0.523 70 A N 1.004 123.795 122.820 -0.048 0.000 2.687 70 A HA -0.159 4.161 4.320 0.000 0.000 0.299 70 A C -0.121 177.445 177.584 -0.031 0.000 1.497 70 A CA 0.718 52.730 52.037 -0.043 0.000 0.751 70 A CB -1.798 17.180 19.000 -0.036 0.000 1.048 70 A HN 0.146 nan 8.150 nan 0.000 0.464 71 V N 0.141 120.031 119.914 -0.040 0.000 3.078 71 V HA 0.852 4.972 4.120 0.000 0.000 0.311 71 V C -0.151 175.911 176.094 -0.053 0.000 1.138 71 V CA -0.236 62.048 62.300 -0.027 0.000 1.007 71 V CB 2.282 34.102 31.823 -0.006 0.000 1.045 71 V HN 1.121 nan 8.190 nan 0.000 0.432 72 I N 0.817 121.378 120.570 -0.015 0.000 2.785 72 I HA 0.702 4.872 4.170 0.000 0.000 0.302 72 I C -1.225 174.960 176.117 0.113 0.000 1.069 72 I CA -0.710 60.579 61.300 -0.020 0.000 1.045 72 I CB 2.292 40.287 38.000 -0.009 0.000 1.236 72 I HN 0.521 nan 8.210 nan 0.000 0.429 73 H N 3.812 122.853 119.070 -0.048 0.000 2.476 73 H HA 0.697 5.253 4.556 0.000 0.000 0.328 73 H C -0.718 174.571 175.328 -0.066 0.000 1.073 73 H CA -0.917 55.092 56.048 -0.065 0.000 1.229 73 H CB 2.068 31.798 29.762 -0.053 0.000 1.432 73 H HN 0.435 nan 8.280 nan 0.000 0.477 74 V N 2.626 122.549 119.914 0.015 0.000 2.628 74 V HA 0.130 4.250 4.120 0.000 0.000 0.306 74 V C 0.482 176.540 176.094 -0.060 0.000 1.045 74 V CA -1.096 61.189 62.300 -0.025 0.000 0.905 74 V CB 2.239 34.034 31.823 -0.047 0.000 0.997 74 V HN 0.741 nan 8.190 nan 0.000 0.436 75 E N 2.879 123.058 120.200 -0.034 0.000 2.465 75 E HA -0.007 4.343 4.350 0.000 0.000 0.260 75 E C 0.188 176.759 176.600 -0.049 0.000 0.980 75 E CA 0.589 56.968 56.400 -0.036 0.000 0.927 75 E CB 0.196 29.888 29.700 -0.013 0.000 0.934 75 E HN 0.753 nan 8.360 nan 0.000 0.459 76 D N 1.450 121.819 120.400 -0.053 0.000 2.978 76 D HA -0.180 4.460 4.640 0.000 0.000 0.205 76 D C -0.391 175.863 176.300 -0.076 0.000 1.093 76 D CA 0.925 54.904 54.000 -0.036 0.000 1.006 76 D CB -1.050 39.754 40.800 0.007 0.000 1.116 76 D HN 0.234 nan 8.370 nan 0.000 0.419 77 V N 2.159 121.945 119.914 -0.214 0.000 2.153 77 V HA 0.280 4.400 4.120 0.000 0.000 0.250 77 V C 0.965 176.729 176.094 -0.550 0.000 1.334 77 V CA 0.713 62.663 62.300 -0.584 0.000 1.249 77 V CB 0.434 31.901 31.823 -0.594 0.000 1.371 77 V HN 0.311 nan 8.190 nan 0.000 0.498 78 T N 1.744 116.110 114.554 -0.315 0.000 2.926 78 T HA 0.837 5.187 4.350 0.000 0.000 0.289 78 T C -0.742 173.975 174.700 0.030 0.000 1.054 78 T CA -0.866 61.145 62.100 -0.149 0.000 1.015 78 T CB 2.226 71.052 68.868 -0.070 0.000 1.167 78 T HN 0.150 nan 8.240 nan 0.000 0.526 79 L N 0.479 121.711 121.223 0.015 0.000 2.362 79 L HA 0.560 4.900 4.340 0.000 0.000 0.271 79 L C -0.111 176.778 176.870 0.031 0.000 1.002 79 L CA -0.894 53.988 54.840 0.069 0.000 0.818 79 L CB 2.255 44.344 42.059 0.050 0.000 1.298 79 L HN 0.792 nan 8.230 nan 0.000 0.420 80 E N 3.265 123.488 120.200 0.039 0.000 2.115 80 E HA 0.243 4.593 4.350 0.000 0.000 0.282 80 E C -0.716 175.892 176.600 0.014 0.000 0.987 80 E CA -0.531 55.882 56.400 0.021 0.000 0.797 80 E CB 1.036 30.750 29.700 0.023 0.000 1.086 80 E HN 0.383 nan 8.360 nan 0.000 0.397 81 K N 1.475 121.879 120.400 0.007 0.000 2.136 81 K HA 0.093 4.413 4.320 0.000 0.000 0.237 81 K C 1.209 177.812 176.600 0.005 0.000 1.048 81 K CA 0.038 56.327 56.287 0.005 0.000 0.880 81 K CB 0.480 32.980 32.500 0.001 0.000 1.105 81 K HN 0.501 nan 8.250 nan 0.000 0.507 82 T N 0.459 115.016 114.554 0.004 0.000 2.857 82 T HA -0.137 4.213 4.350 0.000 0.000 0.266 82 T C 1.226 175.928 174.700 0.003 0.000 1.048 82 T CA 1.669 63.772 62.100 0.004 0.000 1.139 82 T CB -0.348 68.522 68.868 0.003 0.000 0.874 82 T HN 0.685 nan 8.240 nan 0.000 0.455 83 D N 0.979 121.380 120.400 0.002 0.000 2.312 83 D HA 0.180 4.820 4.640 0.000 0.000 0.211 83 D C 1.657 177.958 176.300 0.002 0.000 0.964 83 D CA 0.977 54.978 54.000 0.002 0.000 0.877 83 D CB -0.606 40.194 40.800 0.001 0.000 0.924 83 D HN 0.528 nan 8.370 nan 0.000 0.515 84 G N -0.189 108.612 108.800 0.002 0.000 2.253 84 G HA2 -0.264 3.696 3.960 0.000 0.000 0.209 84 G HA3 -0.264 3.696 3.960 0.000 0.000 0.209 84 G C -0.017 174.885 174.900 0.002 0.000 0.997 84 G CA -0.021 45.081 45.100 0.003 0.000 0.640 84 G HN 0.517 nan 8.290 nan 0.000 0.496 85 E N 1.254 121.453 120.200 -0.001 0.000 2.376 85 E HA 0.296 4.646 4.350 0.000 0.000 0.266 85 E C -0.252 176.343 176.600 -0.007 0.000 1.009 85 E CA -0.034 56.363 56.400 -0.004 0.000 0.902 85 E CB 0.229 29.926 29.700 -0.006 0.000 0.972 85 E HN 0.433 nan 8.360 nan 0.000 0.439 86 E N 3.654 123.847 120.200 -0.010 0.000 2.001 86 E HA 0.134 4.484 4.350 0.000 0.000 0.279 86 E C -0.570 176.006 176.600 -0.039 0.000 1.045 86 E CA -0.507 55.883 56.400 -0.017 0.000 0.833 86 E CB 0.987 30.681 29.700 -0.010 0.000 1.077 86 E HN 0.345 nan 8.360 nan 0.000 0.397 87 V N 1.899 121.783 119.914 -0.049 0.000 2.539 87 V HA 0.534 4.654 4.120 0.000 0.000 0.292 87 V C -2.214 173.793 176.094 -0.146 0.000 1.045 87 V CA -2.574 59.676 62.300 -0.085 0.000 0.945 87 V CB 1.063 32.850 31.823 -0.061 0.000 0.993 87 V HN 0.437 nan 8.190 nan 0.000 0.464 88 P HA 0.191 nan 4.420 nan 0.000 0.271 88 P C -0.842 176.251 177.300 -0.346 0.000 1.216 88 P CA -0.227 62.633 63.100 -0.401 0.000 0.776 88 P CB 0.811 32.035 31.700 -0.794 0.000 0.881 89 R N 4.997 125.312 120.500 -0.308 0.000 2.198 89 R HA 0.407 4.747 4.340 0.000 0.000 0.339 89 R C -2.491 173.707 176.300 -0.170 0.000 1.020 89 R CA -2.407 53.569 56.100 -0.207 0.000 0.864 89 R CB -0.601 29.553 30.300 -0.243 0.000 1.105 89 R HN 0.287 nan 8.270 nan 0.000 0.463 90 P HA 0.063 nan 4.420 nan 0.000 0.268 90 P C -0.921 176.394 177.300 0.024 0.000 1.204 90 P CA 0.125 63.268 63.100 0.072 0.000 0.768 90 P CB 0.628 32.389 31.700 0.102 0.000 0.842 91 L N 2.337 123.578 121.223 0.030 0.000 2.342 91 L HA 0.437 4.777 4.340 0.000 0.000 0.271 91 L C 0.386 177.267 176.870 0.018 0.000 1.008 91 L CA -0.895 53.953 54.840 0.013 0.000 0.818 91 L CB 1.776 43.831 42.059 -0.006 0.000 1.296 91 L HN 0.285 nan 8.230 nan 0.000 0.427 92 D N 0.745 121.156 120.400 0.019 0.000 2.264 92 D HA 0.046 4.686 4.640 0.000 0.000 0.250 92 D C 1.101 177.409 176.300 0.012 0.000 1.113 92 D CA -0.126 53.882 54.000 0.013 0.000 0.871 92 D CB 1.981 42.791 40.800 0.015 0.000 1.167 92 D HN 0.718 nan 8.370 nan 0.000 0.447 93 T N 0.118 114.676 114.554 0.007 0.000 3.025 93 T HA -0.156 4.194 4.350 0.000 0.000 0.270 93 T C 1.746 176.452 174.700 0.010 0.000 1.126 93 T CA 1.089 63.193 62.100 0.007 0.000 1.105 93 T CB 0.044 68.915 68.868 0.003 0.000 0.884 93 T HN 0.217 nan 8.240 nan 0.000 0.522 94 S N 1.546 117.252 115.700 0.010 0.000 2.453 94 S HA -0.007 4.463 4.470 0.000 0.000 0.231 94 S C 1.545 176.155 174.600 0.016 0.000 1.005 94 S CA 0.466 58.673 58.200 0.012 0.000 0.949 94 S CB -0.513 62.693 63.200 0.010 0.000 0.774 94 S HN 0.540 nan 8.310 nan 0.000 0.510 95 N N 0.795 119.507 118.700 0.020 0.000 2.276 95 N HA 0.250 4.990 4.740 0.000 0.000 0.212 95 N C -0.698 174.829 175.510 0.029 0.000 1.127 95 N CA 0.111 53.177 53.050 0.027 0.000 0.834 95 N CB 1.085 39.593 38.487 0.035 0.000 1.014 95 N HN 0.183 nan 8.380 nan 0.000 0.491 96 V N 0.211 120.138 119.914 0.022 0.000 3.040 96 V HA 0.466 4.586 4.120 0.000 0.000 0.312 96 V C -0.606 175.499 176.094 0.018 0.000 1.115 96 V CA -0.915 61.397 62.300 0.021 0.000 0.998 96 V CB 3.483 35.316 31.823 0.017 0.000 1.042 96 V HN -0.010 nan 8.190 nan 0.000 0.433 97 R N 2.338 122.849 120.500 0.019 0.000 2.575 97 R HA 0.661 5.001 4.340 0.000 0.000 0.293 97 R C -1.822 174.488 176.300 0.017 0.000 0.983 97 R CA -0.456 55.654 56.100 0.018 0.000 0.887 97 R CB 2.113 32.425 30.300 0.020 0.000 1.184 97 R HN 0.514 nan 8.270 nan 0.000 0.445 98 V N 4.227 124.150 119.914 0.015 0.000 2.455 98 V HA 0.097 4.217 4.120 0.000 0.000 0.273 98 V C 1.427 177.535 176.094 0.022 0.000 1.045 98 V CA 0.104 62.412 62.300 0.014 0.000 0.976 98 V CB 1.063 32.889 31.823 0.005 0.000 0.993 98 V HN 1.032 nan 8.190 nan 0.000 0.475 99 T N 0.301 114.868 114.554 0.022 0.000 3.042 99 T HA 0.155 4.505 4.350 0.000 0.000 0.245 99 T C 0.276 174.996 174.700 0.033 0.000 1.029 99 T CA 0.305 62.421 62.100 0.028 0.000 1.120 99 T CB 0.262 69.145 68.868 0.024 0.000 0.917 99 T HN 0.591 nan 8.240 nan 0.000 0.467 100 D N -0.501 119.915 120.400 0.027 0.000 2.857 100 D HA 0.608 5.248 4.640 0.000 0.000 0.227 100 D C -1.401 174.909 176.300 0.016 0.000 1.192 100 D CA -0.679 53.339 54.000 0.030 0.000 0.857 100 D CB 1.854 42.669 40.800 0.025 0.000 1.645 100 D HN 0.157 nan 8.370 nan 0.000 0.482 101 L N 1.652 122.885 121.223 0.016 0.000 2.334 101 L HA 0.469 4.809 4.340 0.000 0.000 0.272 101 L C -0.284 176.578 176.870 -0.012 0.000 1.020 101 L CA -0.885 53.945 54.840 -0.016 0.000 0.812 101 L CB 1.639 43.662 42.059 -0.061 0.000 1.264 101 L HN 0.404 nan 8.230 nan 0.000 0.439 102 D N 2.509 122.893 120.400 -0.027 0.000 2.412 102 D HA 0.253 4.893 4.640 0.000 0.000 0.224 102 D C -0.170 176.112 176.300 -0.031 0.000 1.093 102 D CA -0.212 53.777 54.000 -0.020 0.000 0.850 102 D CB 1.141 41.931 40.800 -0.018 0.000 1.046 102 D HN 0.412 nan 8.370 nan 0.000 0.507 103 L N 3.444 124.656 121.223 -0.018 0.000 2.984 103 L HA 0.225 4.565 4.340 0.000 0.000 0.246 103 L C 1.625 178.489 176.870 -0.010 0.000 1.268 103 L CA -0.191 54.636 54.840 -0.021 0.000 1.054 103 L CB 0.209 42.267 42.059 -0.001 0.000 1.393 103 L HN 0.288 nan 8.230 nan 0.000 0.532 104 E N 0.139 120.332 120.200 -0.011 0.000 2.268 104 E HA -0.136 4.214 4.350 0.000 0.000 0.195 104 E C 0.324 176.918 176.600 -0.010 0.000 0.995 104 E CA 0.546 56.942 56.400 -0.007 0.000 0.836 104 E CB 0.208 29.905 29.700 -0.006 0.000 0.763 104 E HN 0.333 nan 8.360 nan 0.000 0.491 105 D N 0.302 120.692 120.400 -0.017 0.000 2.249 105 D HA 0.029 4.669 4.640 0.000 0.000 0.246 105 D C 0.417 176.706 176.300 -0.019 0.000 1.114 105 D CA 0.007 53.995 54.000 -0.020 0.000 0.854 105 D CB 1.129 41.912 40.800 -0.029 0.000 1.132 105 D HN -0.100 nan 8.370 nan 0.000 0.461 106 E N 2.200 122.392 120.200 -0.014 0.000 2.106 106 E HA -0.149 4.201 4.350 0.000 0.000 0.192 106 E C 1.377 177.969 176.600 -0.014 0.000 0.984 106 E CA 0.953 57.348 56.400 -0.009 0.000 0.806 106 E CB 0.286 29.983 29.700 -0.006 0.000 0.750 106 E HN 0.476 nan 8.360 nan 0.000 0.458 107 K N 0.516 120.903 120.400 -0.021 0.000 2.097 107 K HA -0.085 4.235 4.320 0.000 0.000 0.205 107 K C 2.260 178.836 176.600 -0.039 0.000 1.050 107 K CA 0.685 56.955 56.287 -0.027 0.000 0.938 107 K CB -0.043 32.440 32.500 -0.030 0.000 0.718 107 K HN -0.030 nan 8.250 nan 0.000 0.442 108 R N 1.447 121.917 120.500 -0.050 0.000 2.090 108 R HA -0.137 4.203 4.340 0.000 0.000 0.228 108 R C 2.092 178.343 176.300 -0.081 0.000 1.110 108 R CA 1.381 57.437 56.100 -0.073 0.000 0.973 108 R CB 0.068 30.319 30.300 -0.080 0.000 0.869 108 R HN 0.231 nan 8.270 nan 0.000 0.440 109 E N -0.196 119.970 120.200 -0.056 0.000 2.072 109 E HA -0.163 4.187 4.350 0.000 0.000 0.191 109 E C 1.725 178.324 176.600 -0.003 0.000 0.985 109 E CA 1.140 57.519 56.400 -0.036 0.000 0.801 109 E CB -0.049 29.652 29.700 0.002 0.000 0.750 109 E HN 0.425 nan 8.360 nan 0.000 0.452 110 A N 1.081 123.899 122.820 -0.003 0.000 1.930 110 A HA -0.146 4.174 4.320 0.000 0.000 0.217 110 A C 2.176 179.763 177.584 0.005 0.000 1.175 110 A CA 1.285 53.328 52.037 0.009 0.000 0.627 110 A CB -0.422 18.579 19.000 0.002 0.000 0.815 110 A HN 0.147 nan 8.150 nan 0.000 0.443 111 R N -0.816 119.672 120.500 -0.019 0.000 2.092 111 R HA 0.037 4.377 4.340 0.000 0.000 0.231 111 R C 1.948 178.234 176.300 -0.024 0.000 1.119 111 R CA 1.111 57.196 56.100 -0.026 0.000 0.970 111 R CB -0.286 29.986 30.300 -0.048 0.000 0.864 111 R HN 0.540 nan 8.270 nan 0.000 0.440 112 L N -0.058 121.134 121.223 -0.051 0.000 2.156 112 L HA -0.106 4.234 4.340 0.000 0.000 0.208 112 L C 1.702 178.645 176.870 0.122 0.000 1.095 112 L CA 1.277 56.072 54.840 -0.074 0.000 0.770 112 L CB -0.062 41.783 42.059 -0.356 0.000 0.914 112 L HN 0.207 nan 8.230 nan 0.000 0.439 113 E N -0.646 119.641 120.200 0.146 0.000 2.442 113 E HA -0.013 4.337 4.350 0.000 0.000 0.195 113 E C 0.632 177.286 176.600 0.091 0.000 1.030 113 E CA 0.000 56.507 56.400 0.177 0.000 0.869 113 E CB 0.346 30.140 29.700 0.157 0.000 0.857 113 E HN 0.370 nan 8.360 nan 0.000 0.505 114 S N 0.784 116.520 115.700 0.059 0.000 2.545 114 S HA 0.064 4.534 4.470 0.000 0.000 0.275 114 S C 0.843 175.464 174.600 0.036 0.000 1.299 114 S CA -0.572 57.650 58.200 0.037 0.000 1.048 114 S CB 1.508 64.721 63.200 0.022 0.000 0.938 114 S HN 0.217 nan 8.310 nan 0.000 0.496 115 E N 1.288 121.504 120.200 0.028 0.000 2.285 115 E HA -0.083 4.267 4.350 0.000 0.000 0.194 115 E C 0.549 177.160 176.600 0.019 0.000 0.997 115 E CA 0.826 57.241 56.400 0.025 0.000 0.845 115 E CB -0.125 29.586 29.700 0.019 0.000 0.782 115 E HN 0.671 nan 8.360 nan 0.000 0.491 116 D N 0.238 120.647 120.400 0.015 0.000 2.305 116 D HA 0.035 4.675 4.640 0.000 0.000 0.206 116 D C -0.116 176.190 176.300 0.010 0.000 0.974 116 D CA 0.639 54.645 54.000 0.011 0.000 0.871 116 D CB 0.196 41.001 40.800 0.009 0.000 0.947 116 D HN 0.217 nan 8.370 nan 0.000 0.516 117 D N -0.902 119.504 120.400 0.010 0.000 2.467 117 D HA 0.367 5.007 4.640 0.000 0.000 0.245 117 D C -0.841 175.462 176.300 0.005 0.000 1.038 117 D CA -0.587 53.416 54.000 0.005 0.000 1.038 117 D CB 1.789 42.589 40.800 0.001 0.000 1.278 117 D HN -0.116 nan 8.370 nan 0.000 0.564 118 S N -0.313 115.385 115.700 -0.004 0.000 2.564 118 S HA 0.889 5.359 4.470 0.000 0.000 0.274 118 S C -1.014 173.569 174.600 -0.029 0.000 1.124 118 S CA -0.841 57.354 58.200 -0.010 0.000 0.869 118 S CB 1.695 64.893 63.200 -0.003 0.000 1.105 118 S HN 0.583 nan 8.310 nan 0.000 0.472 119 A N 0.000 122.792 122.820 -0.046 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 119 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486